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Large amplitude motion in 9-methylanthracene : High-resolution spectroscopy and ab initio theoretical calculation
Masaaki Baba
none
Abstract:
CH3 internal rotation is one of the typical large amplitude motions in polyatomic molecules, the spectral analysis and theoretical calculations of which, were developed by Li- Hong Xu and Jon Hougen. We observed a Doppler-free high-resolution and high-precision spectrum of 9-methylanthracene (9MA) by using the collimated supersonic jet and optical frequency comb techniques. The potential energy curve of CH3 internal rotation is expressed by a six-fold symmetric sinusoidal function. It was previously shown that the barrier height (V6) of 9MA-d12 was considerably smaller than that of 9MA-h12. We performed ab initio theoretical calculations of the multi-conference molecular orbital (MC MO) method. The barrier reduction by deuterium substitution was partly attributed to the difference between the wave functions of H and D atomic neclei.
Key words:  CH3 internal rotation, 9-methylanthracene, high-resolution spectroscopy, optical frequency comb, ab initio caclulation
FundProject:
Large amplitude motion in 9-methylanthracene : High-resolution spectroscopy and ab initio theoretical calculation
Masaaki Baba
none
摘要:
CH3 internal rotation is one of the typical large amplitude motions in polyatomic molecules, the spectral analysis and theoretical calculations of which, were developed by Li- Hong Xu and Jon Hougen. We observed a Doppler-free high-resolution and high-precision spectrum of 9-methylanthracene (9MA) by using the collimated supersonic jet and optical frequency comb techniques. The potential energy curve of CH3 internal rotation is expressed by a six-fold symmetric sinusoidal function. It was previously shown that the barrier height (V6) of 9MA-d12 was considerably smaller than that of 9MA-h12. We performed ab initio theoretical calculations of the multi-conference molecular orbital (MC MO) method. The barrier reduction by deuterium substitution was partly attributed to the difference between the wave functions of H and D atomic neclei.
关键词:  CH3 internal rotation, 9-methylanthracene, high-resolution spectroscopy, optical frequency comb, ab initio caclulation
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